(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

C18H14BrClN2O3S — CID 137155744

About (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137155744) has the molecular formula C18H14BrClN2O3S and a molecular weight of 453.75 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 137155744
• Molecular Formula: C18H14BrClN2O3S
• Molecular Weight: 453.75 g/mol
• Exact Mass: 451.96
• IUPAC Name: (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1cc(Br)cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c1O
• InChI: InChI=1S/C18H14BrClN2O3S/c1-9-3-4-12(8-13(9)20)21-18-22-17(24)15(26-18)6-10-5-11(19)7-14(25-2)16(10)23/h3-8,23H,1-2H3,(H,21,22,24)/b15-6-
• InChIKey: CPPDWGLBVVVZAA-UUASQNMZSA-N
• XLogP: 5.02
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 137155744) is (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(Br)cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)c1O.

What is the InChIKey of (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is CPPDWGLBVVVZAA-UUASQNMZSA-N. The full InChI is InChI=1S/C18H14BrClN2O3S/c1-9-3-4-12(8-13(9)20)21-18-22-17(24)15(26-18)6-10-5-11(19)7-14(25-2)16(10)23/h3-8,23H,1-2H3,(H,21,22,24)/b15-6-.

What are the key properties of (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?

(5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 453.75 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137155744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).